4-ethyl-1-propan-2-ylpiperidin-4-ol;3-propan-2-yl-3,9-diazaspiro[5.5]undecane-9-carbaldehyde

C23H45N3O2 — CID 177010482

IUPAC4-ethyl-1-propan-2-ylpiperidin-4-ol;3-propan-2-yl-3,9-diazaspiro[5.5]undecane-9-carbaldehyde
SMILESCC(C)N1CCC2(CCN(C=O)CC2)CC1.CCC1(O)CCN(C(C)C)CC1
InChIInChI=1S/C13H24N2O.C10H21NO/c1-12(2)15-9-5-13(6-10-15)3-7-14(11-16)8-4-13;1-4-10(12)5-7-11(8-6-10)9(2)3/h11-12H,3-10H2,1-2H3;9,12H,4-8H2,1-3H3
InChIKeyCCRZCCIRLWDIML-UHFFFAOYSA-N
MW395.63 g/mol
LogP3.36
Rot. Bonds4

About 4-ethyl-1-propan-2-ylpiperidin-4-ol;3-propan-2-yl-3,9-diazaspiro[5.5]undecane-9-carbaldehyde

4-ethyl-1-propan-2-ylpiperidin-4-ol;3-propan-2-yl-3,9-diazaspiro[5.5]undecane-9-carbaldehyde (PubChem CID 177010482) has the molecular formula C23H45N3O2 and a molecular weight of 395.63 g/mol. Its IUPAC name is 4-ethyl-1-propan-2-ylpiperidin-4-ol;3-propan-2-yl-3,9-diazaspiro[5.5]undecane-9-carbaldehyde.

Molecular Properties

Compound Name4-ethyl-1-propan-2-ylpiperidin-4-ol;3-propan-2-yl-3,9-diazaspiro[5.5]undecane-9-carbaldehyde
PubChem CID177010482
Molecular FormulaC23H45N3O2
Molecular Weight395.63 g/mol
Exact Mass395.35
IUPAC Name4-ethyl-1-propan-2-ylpiperidin-4-ol;3-propan-2-yl-3,9-diazaspiro[5.5]undecane-9-carbaldehyde
SMILESCC(C)N1CCC2(CCN(C=O)CC2)CC1.CCC1(O)CCN(C(C)C)CC1
InChIInChI=1S/C13H24N2O.C10H21NO/c1-12(2)15-9-5-13(6-10-15)3-7-14(11-16)8-4-13;1-4-10(12)5-7-11(8-6-10)9(2)3/h11-12H,3-10H2,1-2H3;9,12H,4-8H2,1-3H3
InChIKeyCCRZCCIRLWDIML-UHFFFAOYSA-N
XLogP3.36
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.63
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-1-propan-2-ylpiperidin-4-ol;3-propan-2-yl-3,9-diazaspiro[5.5]undecane-9-carbaldehyde?
The IUPAC name of 4-ethyl-1-propan-2-ylpiperidin-4-ol;3-propan-2-yl-3,9-diazaspiro[5.5]undecane-9-carbaldehyde (CID 177010482) is 4-ethyl-1-propan-2-ylpiperidin-4-ol;3-propan-2-yl-3,9-diazaspiro[5.5]undecane-9-carbaldehyde.
What is the SMILES notation for 4-ethyl-1-propan-2-ylpiperidin-4-ol;3-propan-2-yl-3,9-diazaspiro[5.5]undecane-9-carbaldehyde?
The canonical SMILES for 4-ethyl-1-propan-2-ylpiperidin-4-ol;3-propan-2-yl-3,9-diazaspiro[5.5]undecane-9-carbaldehyde is CC(C)N1CCC2(CCN(C=O)CC2)CC1.CCC1(O)CCN(C(C)C)CC1.
What is the InChIKey of 4-ethyl-1-propan-2-ylpiperidin-4-ol;3-propan-2-yl-3,9-diazaspiro[5.5]undecane-9-carbaldehyde?
The InChIKey is CCRZCCIRLWDIML-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O.C10H21NO/c1-12(2)15-9-5-13(6-10-15)3-7-14(11-16)8-4-13;1-4-10(12)5-7-11(8-6-10)9(2)3/h11-12H,3-10H2,1-2H3;9,12H,4-8H2,1-3H3.
What are the key properties of 4-ethyl-1-propan-2-ylpiperidin-4-ol;3-propan-2-yl-3,9-diazaspiro[5.5]undecane-9-carbaldehyde?
4-ethyl-1-propan-2-ylpiperidin-4-ol;3-propan-2-yl-3,9-diazaspiro[5.5]undecane-9-carbaldehyde has a molecular weight of 395.63 g/mol, XLogP of 3.36, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-1-propan-2-ylpiperidin-4-ol;3-propan-2-yl-3,9-diazaspiro[5.5]undecane-9-carbaldehyde is sourced from PubChem (CID 177010482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).